ASP5878 - Moligand™, ≥98% , Inhibitor of fibroblast growth factor receptor 3, CAS No.1453208-66-6, Inhibitor of fibroblast growth factor receptor 3

CAS: 1453208-66-6 Cat. No.: A413509 Peso molecular: 407.37

GRADE & PURITY Moligand™, ≥98%

Synonyms

MS-26988 | 2-(4-((5-((2,6-difluoro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)ethan-1-ol | BA166836 | 2-[4-({5-[(2,6-difluoro-3,5-dimethoxybenzyl)oxy]pyrimidin-2-yl}amino)-1H-pyrazol-1-yl]ethanol | EX-A2488 | AKOS032946247 | ASP 5878 [W

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

ASP5878 is a novelFGFR-selective inhibitor with IC50 values of 0.47, 0.60, 0.74, and 3.5 nmol/L for recombinant FGFR1, 2, 3, and 4, respectively.

Targets

FGFR1 (Cell-free assay); FGFR2 (Cell-free assay); FGFR3 (Cell-free assay); FGFR4 (Cell-free assay) 0.47 nM; 0.6 nM; 0.74 nM; 3.5 nM

In vitro

ASP5878 inhibits the cell proliferation of HCC cell lines expressing FGF19. ASP5878 inhibits FGFR4 phosphorylation and its treatment results in the suppression of phosphorylation, mobility shift of FRS2, and suppression of ERK phosphorylation in Hep3B2.1-7 cells.

In vivo

Oral administration of ASP5878 at 3 mg/kg induces sustained tumor regression in a subcutaneous xenograft mouse model using Hep3B2.1-7. In HuH-7, an orthotopic xenograft mouse model, ASP5878 induces complete tumor regression and dramatically extended the survival of the mice.

Cell Research(from reference)

Cell lines：Hep3B2.1-7 cells 

Concentrations：0-1000 nM 

Incubation Time：2 h 

Specifications

Sinónimos

MS-26988 | 2-(4-((5-((2, 6-difluoro-3, 5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)ethan-1-ol | BA166836 | 2-[4-({5-[(2, 6-difluoro-3, 5-dimethoxybenzyl)oxy]pyrimidin-2-yl}amino)-1H-pyrazol-1-yl]ethanol | EX-A2488 | AKOS032946247 | ASP 5878 [W

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

ASP5878 is a novel FGFR-selective inhibitor with IC50 values of 0.47, 0.60, 0.74, and 3.5 nmol/L for recombinant FGFR1, 2, 3, and 4, respectively.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of fibroblast growth factor receptor 3

Pureza

≥98%

Propiedades del producto

• ALogP: 2.178
• hba_count: 6
• Recuento HBD: 2
• Enlace rotable: 9

Nombres e identificadores

• Pubchem Sid: 504772214
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772214
• Sonrisas canónicas: COC1=CC(=C(C(=C1F)COC2=CN=C(N=C2)NC3=CN(N=C3)CCO)F)OC
• IUPAC Name: 2-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
• InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N
• INCHI: 1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)
• Isómeros SMILES: COC1=CC(=C(C(=C1F)COC2=CN=C(N=C2)NC3=CN(N=C3)CCO)F)OC
• Peso molecular: 407.37
• Reaxy-Rn: 26815998
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26815998&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Fluorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Aryl fluorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Pyrazole - Azole - Heteroaromatic compound - Organoheterocyclic compound - Alkanolamine - Ether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Amine - Primary alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

FGFR3 Tclin Fibroblast growth factor receptor 3 (0 Activities)

Discover Target: FGFR3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)

Discover Target: FGFR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)

Discover Target: Fgfr4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NIH3T3 (5395 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 81 mg/mL (198.83 mM); Ethanol: 4 mg/mL (9.81 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 81
• DMSO (mM) Solubilidad máxima: 198.836438618455
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 407.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 407.141 Da
• Monoisotopic Mass: 407.141 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 473.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1